N-[(2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[4-(2-oxopyrrolidin-1-yl)butoxy]phenyl]-1-hydroxypropan-2-yl]acetamide

C30H39FN4O5 — CID 70328248

About N-[(2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[4-(2-oxopyrrolidin-1-yl)butoxy]phenyl]-1-hydroxypropan-2-yl]acetamide

N-[(2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[4-(2-oxopyrrolidin-1-yl)butoxy]phenyl]-1-hydroxypropan-2-yl]acetamide (PubChem CID 70328248) has the molecular formula C30H39FN4O5 and a molecular weight of 554.66 g/mol. Its IUPAC name is N-[(2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[4-(2-oxopyrrolidin-1-yl)butoxy]phenyl]-1-hydroxypropan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[4-(2-oxopyrrolidin-1-yl)butoxy]phenyl]-1-hydroxypropan-2-yl]acetamide
• PubChem CID: 70328248
• Molecular Formula: C30H39FN4O5
• Molecular Weight: 554.66 g/mol
• Exact Mass: 554.29
• IUPAC Name: N-[(2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[4-(2-oxopyrrolidin-1-yl)butoxy]phenyl]-1-hydroxypropan-2-yl]acetamide
• SMILES: CC(=O)N[C@@H](Cc1cc(F)cc(OCCCCN2CCCC2=O)c1)C(O)[C@@H]1NCCN(Cc2ccccc2)C1=O
• InChI: InChI=1S/C30H39FN4O5/c1-21(36)33-26(29(38)28-30(39)35(14-11-32-28)20-22-8-3-2-4-9-22)18-23-16-24(31)19-25(17-23)40-15-6-5-12-34-13-7-10-27(34)37/h2-4,8-9,16-17,19,26,28-29,32,38H,5-7,10-15,18,20H2,1H3,(H,33,36)/t26-,28-,29?/m0/s1
• InChIKey: GDHDJXSGTXCXJZ-KCRBBIKOSA-N
• XLogP: 2.02
• TPSA: 111.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.66
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[4-(2-oxopyrrolidin-1-yl)butoxy]phenyl]-1-hydroxypropan-2-yl]acetamide?

The IUPAC name of N-[(2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[4-(2-oxopyrrolidin-1-yl)butoxy]phenyl]-1-hydroxypropan-2-yl]acetamide (CID 70328248) is N-[(2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[4-(2-oxopyrrolidin-1-yl)butoxy]phenyl]-1-hydroxypropan-2-yl]acetamide.

What is the SMILES notation for N-[(2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[4-(2-oxopyrrolidin-1-yl)butoxy]phenyl]-1-hydroxypropan-2-yl]acetamide?

The canonical SMILES for N-[(2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[4-(2-oxopyrrolidin-1-yl)butoxy]phenyl]-1-hydroxypropan-2-yl]acetamide is CC(=O)N[C@@H](Cc1cc(F)cc(OCCCCN2CCCC2=O)c1)C(O)[C@@H]1NCCN(Cc2ccccc2)C1=O.

What is the InChIKey of N-[(2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[4-(2-oxopyrrolidin-1-yl)butoxy]phenyl]-1-hydroxypropan-2-yl]acetamide?

The InChIKey is GDHDJXSGTXCXJZ-KCRBBIKOSA-N. The full InChI is InChI=1S/C30H39FN4O5/c1-21(36)33-26(29(38)28-30(39)35(14-11-32-28)20-22-8-3-2-4-9-22)18-23-16-24(31)19-25(17-23)40-15-6-5-12-34-13-7-10-27(34)37/h2-4,8-9,16-17,19,26,28-29,32,38H,5-7,10-15,18,20H2,1H3,(H,33,36)/t26-,28-,29?/m0/s1.

What are the key properties of N-[(2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[4-(2-oxopyrrolidin-1-yl)butoxy]phenyl]-1-hydroxypropan-2-yl]acetamide?

N-[(2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[4-(2-oxopyrrolidin-1-yl)butoxy]phenyl]-1-hydroxypropan-2-yl]acetamide has a molecular weight of 554.66 g/mol, XLogP of 2.02, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[4-(2-oxopyrrolidin-1-yl)butoxy]phenyl]-1-hydroxypropan-2-yl]acetamide is sourced from PubChem (CID 70328248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).